Molecule

ID:6036

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁FN₄O₂
Molecular Mass
380.4154432
Exact Mass
380.16485415
Charge
0
InChI
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
InChIKey
QKZZJXRGCHXIAI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc(c1N)C(=O)c1cccc(c1)OC1CCNCC1
Isomeric Smiles
Nc1c(cnn1c1ccc(F)cc1)C(=O)c1cccc(OC2CCNCC2)c1
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.14150561
LogD (pH = 7.4)
0.78214407
Log P
3.0575712
Molar Refractivity
105.7849
Polarizability
40.526543
Polar Surface Area
82.17
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.56
LOG S
-4.5
Solubility (Water)
1.21e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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